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. Author manuscript; available in PMC: 2021 Feb 4.
Published in final edited form as: Structure. 2019 Dec 3;28(2):223–235.e2. doi: 10.1016/j.str.2019.11.007

Figure 7.

Figure 7.

Conformational change and a snapshot from the ABMD simulation of TEM-1 β-lactamase. All structures are shown in cartoon representation. A. Unbound structure 1JWP (grey), superimposed with the bound structure 1PZO (orange). The two allosteric inhibitors bound to 1PZO are shown in cyan. B. Helix H11 from a snapshot at t = 20 ns of the ABMD simulations of TEM-1 β-lactamase with k = 30.0 kcal/mol/Å2 (blue). H11 partially unfolds to open a small but druggable pocket for the binding of ligands.